Compound information
- Natural Products
- ZC1151852
- Molecular Formula
- C14H12N2O3S
- Molecular Weight
- 288.056863244 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-[(5-methyl-4-phenyl-thiazol-2-yl)amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C14H12N2O3S/c1-9-13(10-5-3-2-4-6-10)16-14(20-9)15-11(17)7-8-12(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b8-7-
- InChI Key
- NIKQIHPYMBSKRA-FPLPWBNLSA-N
- SMILES
- Cc1sc(NC(=O)/C=C\C(=O)O)nc1-c1ccccc1
- Source
- ZINC000100107065
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 2.883 |
| LogS | -3.374 | LogD | 2.301 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.011 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.801 | Caco-2 | -4.849 |
| MDCK | -4.944 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.187 | PPB | 100.155 |
| VD | 0.416 | Fu | 1.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.573 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.204 |
| CYP2C9 substrate | 0.105 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.101 | CYP2E1 substrate | 0.557 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.257 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 1.748 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.035 | Skin Sensitization | 0.149 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.337 | Respiratory Toxicity | 0.367 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.388 | IGC50 | 2.152 |
| LC50FM | 4.293 | LC50DM | 4.446 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.219 | NR-Aromatase | 0.034 |
| NR-ER | 0.196 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.007 |
| SR-MMP | 0.045 | SR-p53 | 0.229 |
Similar covalent drugs
No similar covalent drugs found for this compound.